4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 709968
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: c12c(CN(c3nc(nc(c3)C)NC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CNc1nc(cc(n1)C)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN6/c1-12-7-17(23-18(20-2)22-12)24-10-14-8-21-25(16(14)11-24)9-13-3-5-15(19)6-4-13/h3-8H,9-11H2,1-2H3,(H,20,22,23)
• InChIKey: AIELEJNSYGSJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,6-dimethylpyrimidin-2-amine
• 别名: 4-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.981924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.945555
• LogD (pH = 7.4): 2.2006562
• Log P: 2.7259078
• 摩尔折射率: 108.9728 cm^3
• 极化性: 34.796974 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.79
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4